Compound Detail
CHEMBL1078411
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Basic Information
| ChEMBL ID | CHEMBL1078411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FUYOZZGSCQXNCB-VYDXJSESSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
14
Publications
0
Known Names
Molecular Properties
311.4
MW (Da)
2.18
ALogP
4
HBA
2
HBD
78.9
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 1 CHEMBL2252 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 1.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 1 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of human recombinant cathepsin C | 19665376 |
| Procathepsin L | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of human cathepsin L | 19665376 |
| Cathepsin S | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of human cathepsin S | 19665376 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19665376 | 10.1016/j.bmcl.2009.07.114 | Rattus norvegicus | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 19665376 | 10.1016/j.bmcl.2009.07.114 | U-937 | 1 |
| 19665376 | 10.1016/j.bmcl.2009.07.114 | Dipeptidyl peptidase 1 | 1 |
| 19665376 | 10.1016/j.bmcl.2009.07.114 | Cathepsin B | 1 |
| 19665376 | 10.1016/j.bmcl.2009.07.114 | Procathepsin L | 1 |
| 19665376 | 10.1016/j.bmcl.2009.07.114 | Cathepsin S | 1 |
| 19665376 | 10.1016/j.bmcl.2009.07.114 | Pro-cathepsin H | 1 |
| 19665376 | 10.1016/j.bmcl.2009.07.114 | Cathepsin G | 1 |
| 19665376 | 10.1016/j.bmcl.2009.07.114 | Neutrophil elastase | 1 |
| 19665376 | 10.1016/j.bmcl.2009.07.114 | Myeloblastin | 1 |
| 19665376 | 10.1016/j.bmcl.2009.07.114 | ADMET | 1 |
| 19665376 | 10.1016/j.bmcl.2009.07.114 | Hepatocyte | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine